benzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate

C37H40F2N4O6 — CID 142656390

IUPACbenzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C(Cc1ccc(OCc2ccccn2)cc1)C(N)(O)C(F)(F)C(=O)NCc1ccccc1
InChIInChI=1S/C37H40F2N4O6/c1-25(2)32(43-35(46)49-23-28-13-7-4-8-14-28)33(44)31(21-26-16-18-30(19-17-26)48-24-29-15-9-10-20-41-29)37(40,47)36(38,39)34(45)42-22-27-11-5-3-6-12-27/h3-20,25,31-32,47H,21-24,40H2,1-2H3,(H,42,45)(H,43,46)/t31?,32-,37?/m0/s1
InChIKeyDHWBCNXIFKCHSY-FVAPQORXSA-N
MW674.75 g/mol
LogP4.94
Rot. Bonds16

About benzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate

benzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate (PubChem CID 142656390) has the molecular formula C37H40F2N4O6 and a molecular weight of 674.75 g/mol. Its IUPAC name is benzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate
PubChem CID142656390
Molecular FormulaC37H40F2N4O6
Molecular Weight674.75 g/mol
Exact Mass674.29
IUPAC Namebenzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C(Cc1ccc(OCc2ccccn2)cc1)C(N)(O)C(F)(F)C(=O)NCc1ccccc1
InChIInChI=1S/C37H40F2N4O6/c1-25(2)32(43-35(46)49-23-28-13-7-4-8-14-28)33(44)31(21-26-16-18-30(19-17-26)48-24-29-15-9-10-20-41-29)37(40,47)36(38,39)34(45)42-22-27-11-5-3-6-12-27/h3-20,25,31-32,47H,21-24,40H2,1-2H3,(H,42,45)(H,43,46)/t31?,32-,37?/m0/s1
InChIKeyDHWBCNXIFKCHSY-FVAPQORXSA-N
XLogP4.94
TPSA152.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.75
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate with MolForge

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Related Compounds

pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57285361
benzyl N-[1-[[(2S)-5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3002246
4-amino-N-benzyl-2,2-difluoro-3-hydroxy-5-[4-(pyridin-2-ylmethoxy)phenyl]pentanamide
CID 54136965
benzyl N-[(3S)-4-methyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamate
CID 46702033
benzyl N-[(2S)-1-oxo-1-(2-pyridin-2-ylethylamino)propan-2-yl]carbamate
CID 18108915
benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55942821
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70057327
(2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one
CID 59915344
[(2S,3S,5S)-2,5-bis[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-3-yl] 2,2,2-trifluoroacetate
CID 18655548
1-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87041161

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate (CID 142656390) is benzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C(Cc1ccc(OCc2ccccn2)cc1)C(N)(O)C(F)(F)C(=O)NCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate?
The InChIKey is DHWBCNXIFKCHSY-FVAPQORXSA-N. The full InChI is InChI=1S/C37H40F2N4O6/c1-25(2)32(43-35(46)49-23-28-13-7-4-8-14-28)33(44)31(21-26-16-18-30(19-17-26)48-24-29-15-9-10-20-41-29)37(40,47)36(38,39)34(45)42-22-27-11-5-3-6-12-27/h3-20,25,31-32,47H,21-24,40H2,1-2H3,(H,42,45)(H,43,46)/t31?,32-,37?/m0/s1.
What are the key properties of benzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate?
benzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate has a molecular weight of 674.75 g/mol, XLogP of 4.94, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate is sourced from PubChem (CID 142656390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).